6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-6-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)-2,5-dioxopiperazine-1-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-5-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-6-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid

C129H155N7O27 — CID 161317168

IUPAC6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-6-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)-2,5-dioxopiperazine-1-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-5-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-6-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(C)(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc2cc(C)oc2c1.[2H]C(C)(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc2oc(C)cc2c1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)N1CC(=O)N(c2ccco2)CC1=O)C(C)C.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc2cc(C)oc2c1)C(C)C.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc2oc(C)cc2c1)C(C)C
InChIInChI=1S/4C26H31NO5.C25H31N3O7/c2*1-18(2)27(26(30)20-12-13-24-22(16-20)15-19(3)32-24)17-21-9-6-7-10-23(21)31-14-8-4-5-11-25(28)29;2*1-18(2)27(26(30)21-13-12-20-15-19(3)32-24(20)16-21)17-22-9-6-7-10-23(22)31-14-8-4-5-11-25(28)29;1-18(2)26(15-19-9-5-6-10-20(19)34-13-7-3-4-12-24(31)32)25(33)28-17-21(29)27(16-22(28)30)23-11-8-14-35-23/h4*6-7,9-10,12-13,15-16,18H,4-5,8,11,14,17H2,1-3H3,(H,28,29);5-6,8-11,14,18H,3-4,7,12-13,15-17H2,1-2H3,(H,31,32)/i18D;17D2;18D;17D2;15D2
InChIKeyVJQNTJDAKFZYDU-PMHKVZBQSA-N
MW2243.73 g/mol
LogP26.77
Rot. Bonds55

About 6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-6-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)-2,5-dioxopiperazine-1-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-5-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-6-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid

6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-6-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)-2,5-dioxopiperazine-1-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-5-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-6-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid (PubChem CID 161317168) has the molecular formula C129H155N7O27 and a molecular weight of 2243.73 g/mol. Its IUPAC name is 6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-6-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)-2,5-dioxopiperazine-1-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-5-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-6-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-6-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)-2,5-dioxopiperazine-1-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-5-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-6-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
PubChem CID161317168
Molecular FormulaC129H155N7O27
Molecular Weight2243.73 g/mol
Exact Mass2242.15
IUPAC Name6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-6-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)-2,5-dioxopiperazine-1-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-5-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-6-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(C)(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc2cc(C)oc2c1.[2H]C(C)(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc2oc(C)cc2c1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)N1CC(=O)N(c2ccco2)CC1=O)C(C)C.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc2cc(C)oc2c1)C(C)C.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc2oc(C)cc2c1)C(C)C
InChIInChI=1S/4C26H31NO5.C25H31N3O7/c2*1-18(2)27(26(30)20-12-13-24-22(16-20)15-19(3)32-24)17-21-9-6-7-10-23(21)31-14-8-4-5-11-25(28)29;2*1-18(2)27(26(30)21-13-12-20-15-19(3)32-24(20)16-21)17-22-9-6-7-10-23(22)31-14-8-4-5-11-25(28)29;1-18(2)26(15-19-9-5-6-10-20(19)34-13-7-3-4-12-24(31)32)25(33)28-17-21(29)27(16-22(28)30)23-11-8-14-35-23/h4*6-7,9-10,12-13,15-16,18H,4-5,8,11,14,17H2,1-3H3,(H,28,29);5-6,8-11,14,18H,3-4,7,12-13,15-17H2,1-2H3,(H,31,32)/i18D;17D2;18D;17D2;15D2
InChIKeyVJQNTJDAKFZYDU-PMHKVZBQSA-N
XLogP26.77
TPSA440.52 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds55
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002243.73
LogP ≤ 526.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-6-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)-2,5-dioxopiperazine-1-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-5-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-6-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-6-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)-2,5-dioxopiperazine-1-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-5-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-6-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-6-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)-2,5-dioxopiperazine-1-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-5-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-6-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid (CID 161317168) is 6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-6-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)-2,5-dioxopiperazine-1-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-5-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-6-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-6-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)-2,5-dioxopiperazine-1-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-5-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-6-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-6-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)-2,5-dioxopiperazine-1-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-5-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-6-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid is [2H]C(C)(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc2cc(C)oc2c1.[2H]C(C)(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc2oc(C)cc2c1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)N1CC(=O)N(c2ccco2)CC1=O)C(C)C.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc2cc(C)oc2c1)C(C)C.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc2oc(C)cc2c1)C(C)C.
What is the InChIKey of 6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-6-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)-2,5-dioxopiperazine-1-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-5-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-6-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The InChIKey is VJQNTJDAKFZYDU-PMHKVZBQSA-N. The full InChI is InChI=1S/4C26H31NO5.C25H31N3O7/c2*1-18(2)27(26(30)20-12-13-24-22(16-20)15-19(3)32-24)17-21-9-6-7-10-23(21)31-14-8-4-5-11-25(28)29;2*1-18(2)27(26(30)21-13-12-20-15-19(3)32-24(20)16-21)17-22-9-6-7-10-23(22)31-14-8-4-5-11-25(28)29;1-18(2)26(15-19-9-5-6-10-20(19)34-13-7-3-4-12-24(31)32)25(33)28-17-21(29)27(16-22(28)30)23-11-8-14-35-23/h4*6-7,9-10,12-13,15-16,18H,4-5,8,11,14,17H2,1-3H3,(H,28,29);5-6,8-11,14,18H,3-4,7,12-13,15-17H2,1-2H3,(H,31,32)/i18D;17D2;18D;17D2;15D2.
What are the key properties of 6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-6-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)-2,5-dioxopiperazine-1-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-5-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-6-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-6-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)-2,5-dioxopiperazine-1-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-5-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-6-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid has a molecular weight of 2243.73 g/mol, XLogP of 26.77, 55 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-6-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)-2,5-dioxopiperazine-1-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-5-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-6-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 161317168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).